ethyl 4-[4-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl]benzoate

C28H32O3 — CID 54506198

IUPACethyl 4-[4-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(CO)c3cc4c(cc3c2)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C28H32O3/c1-6-31-26(30)19-9-7-18(8-10-19)20-13-21-15-24-25(16-23(21)22(14-20)17-29)28(4,5)12-11-27(24,2)3/h7-10,13-16,29H,6,11-12,17H2,1-5H3
InChIKeyYFWVOCVQUKFXBO-UHFFFAOYSA-N
MW416.56 g/mol
LogP6.52
Rot. Bonds4

About ethyl 4-[4-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl]benzoate

ethyl 4-[4-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl]benzoate (PubChem CID 54506198) has the molecular formula C28H32O3 and a molecular weight of 416.56 g/mol. Its IUPAC name is ethyl 4-[4-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl]benzoate
PubChem CID54506198
Molecular FormulaC28H32O3
Molecular Weight416.56 g/mol
Exact Mass416.24
IUPAC Nameethyl 4-[4-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(CO)c3cc4c(cc3c2)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C28H32O3/c1-6-31-26(30)19-9-7-18(8-10-19)20-13-21-15-24-25(16-23(21)22(14-20)17-29)28(4,5)12-11-27(24,2)3/h7-10,13-16,29H,6,11-12,17H2,1-5H3
InChIKeyYFWVOCVQUKFXBO-UHFFFAOYSA-N
XLogP6.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[4-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[5,5,8,8-tetramethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-6,7-dihydroanthracen-2-yl]benzoate
CID 54363444
ethyl 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate
CID 54174114
4-(4,5,5,8,8-pentamethyl-6,7-dihydroanthracen-2-yl)benzoic acid
CID 57279387
3-(4-carboxyphenyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carboxylic acid
CID 57284286
ethyl 4-[4-(4-hydroxybutoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
CID 66660890
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate
CID 3086620
ethyl 4-[(E)-2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate
CID 23518603
ethyl 4-sulfooxybenzoate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene
CID 22908098
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoate
CID 10959476
ethyl 4-[2-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate
CID 69136065
ethyl 4-azulen-2-ylbenzoate
CID 122206706

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl]benzoate?
The IUPAC name of ethyl 4-[4-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl]benzoate (CID 54506198) is ethyl 4-[4-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl]benzoate is CCOC(=O)c1ccc(-c2cc(CO)c3cc4c(cc3c2)C(C)(C)CCC4(C)C)cc1.
What is the InChIKey of ethyl 4-[4-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl]benzoate?
The InChIKey is YFWVOCVQUKFXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O3/c1-6-31-26(30)19-9-7-18(8-10-19)20-13-21-15-24-25(16-23(21)22(14-20)17-29)28(4,5)12-11-27(24,2)3/h7-10,13-16,29H,6,11-12,17H2,1-5H3.
What are the key properties of ethyl 4-[4-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl]benzoate?
ethyl 4-[4-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl]benzoate has a molecular weight of 416.56 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl]benzoate is sourced from PubChem (CID 54506198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).